Source data for: In Silico Discovery and Preliminary In Vitro Evaluation of a Novel Candidate Modulator Related to SETDB1 with Pro-osteogenic Activity

This archive contains selected source data supporting the manuscript entitled In Silico Discovery and Preliminary In Vitro Evaluation of a Novel Candidate Modulator Related to SETDB1 with Pro-osteogenic Activity. The deposited files currently include exported analysis outputs from two independent protein–ligand molecular dynamics simulation runs and original/minimally processed western blot source images. The molecular dynamics folders contain PDF reports and image files summarizing key trajectory analyses, including protein–ligand RMSD, protein and ligand RMSF, secondary-structure evolution, contact histograms and timelines, and 2D interaction summaries. The western blot folder contains full-membrane images, cut-membrane source images, and target-specific ECL, marker, and merged files for SETDB1, Runx2, GAPDH, H3, and H3K9me3-related blots. This archive provides source/exported files corresponding to the current deposited package and is intended to support data transparency and figure traceability for the associated study.本归档数据集包含支撑题为《靶向SETDB1的新型候选调控剂的计算机虚拟发现及成骨活性初步体外评估》（In Silico Discovery and Preliminary In Vitro Evaluation of a Novel Candidate Modulator Related to SETDB1 with Pro-osteogenic Activity）的研究论文的精选源数据。当前提交的文件包含两项独立的蛋白质-配体分子动力学（molecular dynamics, MD）模拟运行导出的分析结果，以及未经处理/仅经过轻度加工的蛋白质免疫印迹（western blot, WB）原始源图像。分子动力学文件夹内包含汇总关键轨迹分析结果的PDF报告与图像文件，分析内容涵盖蛋白质-配体均方根偏差（Root Mean Square Deviation, RMSD）、蛋白质与配体均方根波动（Root Mean Square Fluctuation, RMSF）、二级结构演化、接触直方图与时间线，以及二维相互作用总结。蛋白质免疫印迹文件夹内包含完整膜片图像、裁剪膜片源图像，以及针对SETDB1、Runx2、GAPDH、H3与H3K9me3靶标的增强化学发光（enhanced chemiluminescence, ECL）、分子量Marker及合并图像文件。本归档数据集提供与当前提交包对应的源文件与导出文件，旨在为相关研究提供数据透明化与图表溯源支持。